USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 254 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 800 CYS SG : rot -163:sc= 1.83 USER MOD Set 1.2: A 803 CYS SG : rot -26:sc= 1.08! USER MOD Set 1.3: A 819 CYS SG : rot -21:sc= -3.17! USER MOD Set 1.4: A 823 CYS SG : rot 173:sc= 1.28 USER MOD Single : A 796 ASN : amide:sc= 0.872 K(o=0.87,f=-0.24) USER MOD Single : A 799 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 802 TYR OH : rot 180:sc= 0 USER MOD Single : A 805 LYS NZ :NH3+ 163:sc= -0.089 (180deg=-0.424) USER MOD Single : A 806 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 GLN : amide:sc= -0.408 X(o=-0.41,f=0) USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ 169:sc= -0.0111 (180deg=-0.137) USER MOD Single : A 820 SER OG : rot -35:sc= 1.11 USER MOD Single : A 821 MET CE :methyl 135:sc= -1.68! (180deg=-4.4!) USER MOD Single : A 822 THR OG1 : rot 180:sc= 0 USER MOD Single : A 825 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 827 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 229 N ASN A 796 -7.115 4.442 -0.942 1.00 0.66 N ATOM 230 CA ASN A 796 -6.161 5.337 -1.567 1.00 0.56 C ATOM 231 C ASN A 796 -4.824 4.640 -1.706 1.00 0.43 C ATOM 232 O ASN A 796 -4.165 4.314 -0.715 1.00 0.44 O ATOM 233 CB ASN A 796 -6.013 6.641 -0.767 1.00 0.75 C ATOM 234 CG ASN A 796 -6.098 6.466 0.747 1.00 0.93 C ATOM 235 OD1 ASN A 796 -6.671 7.305 1.436 1.00 1.68 O ATOM 236 ND2 ASN A 796 -5.512 5.405 1.287 1.00 1.01 N ATOM 0 HA ASN A 796 -6.531 5.601 -2.558 1.00 0.56 H new ATOM 0 HB2 ASN A 796 -5.055 7.098 -1.014 1.00 0.75 H new ATOM 0 HB3 ASN A 796 -6.789 7.337 -1.084 1.00 0.75 H new ATOM 0 HD21 ASN A 796 -5.531 5.271 2.298 1.00 1.01 H new ATOM 0 HD22 ASN A 796 -5.043 4.723 0.691 1.00 1.01 H new ATOM 243 N LEU A 797 -4.450 4.364 -2.934 1.00 0.40 N ATOM 244 CA LEU A 797 -3.229 3.644 -3.208 1.00 0.32 C ATOM 245 C LEU A 797 -2.105 4.613 -3.552 1.00 0.30 C ATOM 246 O LEU A 797 -2.326 5.646 -4.192 1.00 0.38 O ATOM 247 CB LEU A 797 -3.443 2.680 -4.374 1.00 0.38 C ATOM 248 CG LEU A 797 -4.732 1.853 -4.324 1.00 0.44 C ATOM 249 CD1 LEU A 797 -4.859 0.982 -5.563 1.00 0.55 C ATOM 250 CD2 LEU A 797 -4.792 1.003 -3.068 1.00 0.45 C ATOM 0 H LEU A 797 -4.979 4.630 -3.765 1.00 0.40 H new ATOM 0 HA LEU A 797 -2.952 3.082 -2.316 1.00 0.32 H new ATOM 0 HB2 LEU A 797 -3.436 3.253 -5.301 1.00 0.38 H new ATOM 0 HB3 LEU A 797 -2.595 1.996 -4.416 1.00 0.38 H new ATOM 0 HG LEU A 797 -5.572 2.547 -4.300 1.00 0.44 H new ATOM 0 HD11 LEU A 797 -5.781 0.403 -5.508 1.00 0.55 H new ATOM 0 HD12 LEU A 797 -4.880 1.614 -6.451 1.00 0.55 H new ATOM 0 HD13 LEU A 797 -4.007 0.304 -5.620 1.00 0.55 H new ATOM 0 HD21 LEU A 797 -5.718 0.428 -3.062 1.00 0.45 H new ATOM 0 HD22 LEU A 797 -3.942 0.321 -3.049 1.00 0.45 H new ATOM 0 HD23 LEU A 797 -4.760 1.648 -2.190 1.00 0.45 H new ATOM 262 N LEU A 798 -0.910 4.257 -3.133 1.00 0.23 N ATOM 263 CA LEU A 798 0.299 4.988 -3.492 1.00 0.23 C ATOM 264 C LEU A 798 1.410 3.969 -3.620 1.00 0.21 C ATOM 265 O LEU A 798 1.355 2.920 -2.978 1.00 0.43 O ATOM 266 CB LEU A 798 0.625 6.130 -2.490 1.00 0.31 C ATOM 267 CG LEU A 798 1.193 5.766 -1.103 1.00 0.39 C ATOM 268 CD1 LEU A 798 0.391 4.668 -0.424 1.00 1.30 C ATOM 269 CD2 LEU A 798 2.661 5.397 -1.207 1.00 1.31 C ATOM 0 H LEU A 798 -0.743 3.450 -2.531 1.00 0.23 H new ATOM 0 HA LEU A 798 0.164 5.506 -4.441 1.00 0.23 H new ATOM 0 HB2 LEU A 798 1.338 6.798 -2.973 1.00 0.31 H new ATOM 0 HB3 LEU A 798 -0.290 6.701 -2.332 1.00 0.31 H new ATOM 0 HG LEU A 798 1.106 6.650 -0.472 1.00 0.39 H new ATOM 0 HD11 LEU A 798 0.829 4.446 0.549 1.00 1.30 H new ATOM 0 HD12 LEU A 798 -0.639 4.999 -0.291 1.00 1.30 H new ATOM 0 HD13 LEU A 798 0.407 3.770 -1.042 1.00 1.30 H new ATOM 0 HD21 LEU A 798 3.043 5.143 -0.218 1.00 1.31 H new ATOM 0 HD22 LEU A 798 2.775 4.540 -1.871 1.00 1.31 H new ATOM 0 HD23 LEU A 798 3.221 6.242 -1.607 1.00 1.31 H new ATOM 281 N LYS A 799 2.381 4.214 -4.482 1.00 0.27 N ATOM 282 CA LYS A 799 3.277 3.125 -4.806 1.00 0.25 C ATOM 283 C LYS A 799 4.681 3.294 -4.243 1.00 0.23 C ATOM 284 O LYS A 799 5.279 4.371 -4.265 1.00 0.28 O ATOM 285 CB LYS A 799 3.290 2.808 -6.308 1.00 0.27 C ATOM 286 CG LYS A 799 4.162 3.738 -7.153 1.00 0.32 C ATOM 287 CD LYS A 799 3.703 5.187 -7.082 1.00 1.11 C ATOM 288 CE LYS A 799 4.628 6.106 -7.865 1.00 1.03 C ATOM 289 NZ LYS A 799 4.269 7.537 -7.679 1.00 1.78 N ATOM 0 H LYS A 799 2.563 5.104 -4.946 1.00 0.27 H new ATOM 0 HA LYS A 799 2.864 2.254 -4.296 1.00 0.25 H new ATOM 0 HB2 LYS A 799 3.636 1.784 -6.446 1.00 0.27 H new ATOM 0 HB3 LYS A 799 2.267 2.852 -6.683 1.00 0.27 H new ATOM 0 HG2 LYS A 799 5.196 3.670 -6.814 1.00 0.32 H new ATOM 0 HG3 LYS A 799 4.145 3.405 -8.191 1.00 0.32 H new ATOM 0 HD2 LYS A 799 2.690 5.268 -7.476 1.00 1.11 H new ATOM 0 HD3 LYS A 799 3.667 5.507 -6.041 1.00 1.11 H new ATOM 0 HE2 LYS A 799 5.657 5.945 -7.545 1.00 1.03 H new ATOM 0 HE3 LYS A 799 4.580 5.854 -8.924 1.00 1.03 H new ATOM 0 HZ1 LYS A 799 4.921 8.133 -8.228 1.00 1.78 H new ATOM 0 HZ2 LYS A 799 3.295 7.696 -8.008 1.00 1.78 H new ATOM 0 HZ3 LYS A 799 4.339 7.784 -6.671 1.00 1.78 H new ATOM 303 N CYS A 800 5.137 2.172 -3.698 1.00 0.21 N ATOM 304 CA CYS A 800 6.488 1.942 -3.225 1.00 0.23 C ATOM 305 C CYS A 800 7.532 2.570 -4.137 1.00 0.21 C ATOM 306 O CYS A 800 7.740 2.118 -5.257 1.00 0.25 O ATOM 307 CB CYS A 800 6.625 0.424 -3.210 1.00 0.30 C ATOM 308 SG CYS A 800 8.153 -0.298 -2.592 1.00 0.28 S ATOM 0 H CYS A 800 4.538 1.357 -3.569 1.00 0.21 H new ATOM 0 HA CYS A 800 6.654 2.395 -2.248 1.00 0.23 H new ATOM 0 HB2 CYS A 800 5.805 0.024 -2.614 1.00 0.30 H new ATOM 0 HB3 CYS A 800 6.480 0.069 -4.230 1.00 0.30 H new ATOM 0 HG CYS A 800 8.236 -1.536 -2.980 1.00 0.28 H new ATOM 313 N GLU A 801 8.172 3.626 -3.649 1.00 0.22 N ATOM 314 CA GLU A 801 9.222 4.330 -4.384 1.00 0.27 C ATOM 315 C GLU A 801 10.449 3.463 -4.682 1.00 0.27 C ATOM 316 O GLU A 801 11.444 3.970 -5.197 1.00 0.36 O ATOM 317 CB GLU A 801 9.665 5.564 -3.602 1.00 0.42 C ATOM 318 CG GLU A 801 8.541 6.543 -3.308 1.00 1.31 C ATOM 319 CD GLU A 801 9.042 7.796 -2.627 1.00 1.87 C ATOM 320 OE1 GLU A 801 9.399 8.760 -3.333 1.00 2.31 O ATOM 321 OE2 GLU A 801 9.060 7.826 -1.378 1.00 2.42 O ATOM 0 H GLU A 801 7.978 4.021 -2.729 1.00 0.22 H new ATOM 0 HA GLU A 801 8.786 4.610 -5.343 1.00 0.27 H new ATOM 0 HB2 GLU A 801 10.111 5.244 -2.660 1.00 0.42 H new ATOM 0 HB3 GLU A 801 10.444 6.079 -4.165 1.00 0.42 H new ATOM 0 HG2 GLU A 801 8.042 6.812 -4.239 1.00 1.31 H new ATOM 0 HG3 GLU A 801 7.796 6.060 -2.675 1.00 1.31 H new ATOM 328 N TYR A 802 10.393 2.178 -4.370 1.00 0.24 N ATOM 329 CA TYR A 802 11.505 1.297 -4.688 1.00 0.28 C ATOM 330 C TYR A 802 11.152 0.397 -5.877 1.00 0.28 C ATOM 331 O TYR A 802 11.976 0.183 -6.768 1.00 0.51 O ATOM 332 CB TYR A 802 11.912 0.455 -3.471 1.00 0.31 C ATOM 333 CG TYR A 802 13.292 -0.148 -3.595 1.00 0.42 C ATOM 334 CD1 TYR A 802 14.422 0.551 -3.192 1.00 0.53 C ATOM 335 CD2 TYR A 802 13.460 -1.430 -4.107 1.00 0.53 C ATOM 336 CE1 TYR A 802 15.682 -0.007 -3.297 1.00 0.67 C ATOM 337 CE2 TYR A 802 14.717 -1.997 -4.212 1.00 0.67 C ATOM 338 CZ TYR A 802 15.840 -1.236 -3.843 1.00 0.72 C ATOM 339 OH TYR A 802 17.076 -1.846 -3.901 1.00 0.87 O ATOM 0 H TYR A 802 9.604 1.728 -3.905 1.00 0.24 H new ATOM 0 HA TYR A 802 12.358 1.917 -4.964 1.00 0.28 H new ATOM 0 HB2 TYR A 802 11.875 1.079 -2.578 1.00 0.31 H new ATOM 0 HB3 TYR A 802 11.185 -0.345 -3.332 1.00 0.31 H new ATOM 0 HD1 TYR A 802 14.314 1.548 -2.790 1.00 0.53 H new ATOM 0 HD2 TYR A 802 12.595 -1.992 -4.428 1.00 0.53 H new ATOM 0 HE1 TYR A 802 16.544 0.539 -2.942 1.00 0.67 H new ATOM 0 HE2 TYR A 802 14.834 -3.009 -4.572 1.00 0.67 H new ATOM 0 HH TYR A 802 16.988 -2.724 -4.327 1.00 0.87 H new ATOM 349 N CYS A 803 9.931 -0.125 -5.893 1.00 0.28 N ATOM 350 CA CYS A 803 9.489 -1.008 -6.978 1.00 0.26 C ATOM 351 C CYS A 803 8.328 -0.426 -7.784 1.00 0.22 C ATOM 352 O CYS A 803 8.219 -0.685 -8.981 1.00 0.25 O ATOM 353 CB CYS A 803 9.113 -2.380 -6.420 1.00 0.29 C ATOM 354 SG CYS A 803 7.949 -2.313 -5.030 1.00 0.29 S ATOM 0 H CYS A 803 9.229 0.044 -5.173 1.00 0.28 H new ATOM 0 HA CYS A 803 10.328 -1.109 -7.666 1.00 0.26 H new ATOM 0 HB2 CYS A 803 8.676 -2.979 -7.219 1.00 0.29 H new ATOM 0 HB3 CYS A 803 10.020 -2.891 -6.098 1.00 0.29 H new ATOM 0 HG CYS A 803 8.072 -1.174 -4.416 1.00 0.29 H new ATOM 359 N GLY A 804 7.471 0.354 -7.152 1.00 0.22 N ATOM 360 CA GLY A 804 6.380 0.976 -7.879 1.00 0.24 C ATOM 361 C GLY A 804 5.076 0.212 -7.764 1.00 0.23 C ATOM 362 O GLY A 804 4.194 0.355 -8.609 1.00 0.27 O ATOM 0 H GLY A 804 7.506 0.569 -6.156 1.00 0.22 H new ATOM 0 HA2 GLY A 804 6.234 1.990 -7.506 1.00 0.24 H new ATOM 0 HA3 GLY A 804 6.653 1.060 -8.931 1.00 0.24 H new ATOM 366 N LYS A 805 4.946 -0.598 -6.726 1.00 0.22 N ATOM 367 CA LYS A 805 3.723 -1.360 -6.505 1.00 0.26 C ATOM 368 C LYS A 805 2.674 -0.489 -5.827 1.00 0.20 C ATOM 369 O LYS A 805 2.951 0.128 -4.800 1.00 0.21 O ATOM 370 CB LYS A 805 4.009 -2.592 -5.647 1.00 0.39 C ATOM 371 CG LYS A 805 4.818 -3.666 -6.354 1.00 0.96 C ATOM 372 CD LYS A 805 4.017 -4.337 -7.460 1.00 1.57 C ATOM 373 CE LYS A 805 4.777 -5.501 -8.081 1.00 2.01 C ATOM 374 NZ LYS A 805 5.140 -6.530 -7.068 1.00 2.31 N ATOM 0 H LYS A 805 5.670 -0.746 -6.023 1.00 0.22 H new ATOM 0 HA LYS A 805 3.342 -1.687 -7.472 1.00 0.26 H new ATOM 0 HB2 LYS A 805 4.544 -2.281 -4.750 1.00 0.39 H new ATOM 0 HB3 LYS A 805 3.062 -3.022 -5.320 1.00 0.39 H new ATOM 0 HG2 LYS A 805 5.721 -3.223 -6.775 1.00 0.96 H new ATOM 0 HG3 LYS A 805 5.138 -4.416 -5.631 1.00 0.96 H new ATOM 0 HD2 LYS A 805 3.070 -4.695 -7.057 1.00 1.57 H new ATOM 0 HD3 LYS A 805 3.779 -3.605 -8.232 1.00 1.57 H new ATOM 0 HE2 LYS A 805 4.167 -5.958 -8.861 1.00 2.01 H new ATOM 0 HE3 LYS A 805 5.682 -5.129 -8.561 1.00 2.01 H new ATOM 0 HZ1 LYS A 805 5.389 -7.418 -7.549 1.00 2.31 H new ATOM 0 HZ2 LYS A 805 5.953 -6.197 -6.511 1.00 2.31 H new ATOM 0 HZ3 LYS A 805 4.331 -6.695 -6.435 1.00 2.31 H new ATOM 388 N TYR A 806 1.476 -0.454 -6.387 1.00 0.18 N ATOM 389 CA TYR A 806 0.392 0.331 -5.817 1.00 0.18 C ATOM 390 C TYR A 806 -0.358 -0.504 -4.802 1.00 0.21 C ATOM 391 O TYR A 806 -0.780 -1.627 -5.087 1.00 0.26 O ATOM 392 CB TYR A 806 -0.582 0.825 -6.888 1.00 0.23 C ATOM 393 CG TYR A 806 -0.099 2.023 -7.671 1.00 0.34 C ATOM 394 CD1 TYR A 806 -0.234 3.311 -7.171 1.00 0.49 C ATOM 395 CD2 TYR A 806 0.510 1.858 -8.907 1.00 0.50 C ATOM 396 CE1 TYR A 806 0.220 4.401 -7.885 1.00 0.66 C ATOM 397 CE2 TYR A 806 0.969 2.942 -9.624 1.00 0.69 C ATOM 398 CZ TYR A 806 0.755 4.239 -9.109 1.00 0.72 C ATOM 399 OH TYR A 806 1.279 5.291 -9.824 1.00 0.93 O ATOM 0 H TYR A 806 1.229 -0.961 -7.237 1.00 0.18 H new ATOM 0 HA TYR A 806 0.833 1.205 -5.338 1.00 0.18 H new ATOM 0 HB2 TYR A 806 -0.782 0.009 -7.583 1.00 0.23 H new ATOM 0 HB3 TYR A 806 -1.529 1.077 -6.411 1.00 0.23 H new ATOM 0 HD1 TYR A 806 -0.701 3.462 -6.209 1.00 0.49 H new ATOM 0 HD2 TYR A 806 0.626 0.864 -9.314 1.00 0.50 H new ATOM 0 HE1 TYR A 806 0.145 5.391 -7.459 1.00 0.66 H new ATOM 0 HE2 TYR A 806 1.483 2.802 -10.563 1.00 0.69 H new ATOM 0 HH TYR A 806 1.617 4.966 -10.684 1.00 0.93 H new ATOM 409 N ALA A 807 -0.516 0.060 -3.623 1.00 0.22 N ATOM 410 CA ALA A 807 -1.137 -0.632 -2.517 1.00 0.26 C ATOM 411 C ALA A 807 -1.721 0.376 -1.548 1.00 0.24 C ATOM 412 O ALA A 807 -1.325 1.544 -1.551 1.00 0.24 O ATOM 413 CB ALA A 807 -0.106 -1.506 -1.824 1.00 0.31 C ATOM 0 H ALA A 807 -0.217 1.011 -3.406 1.00 0.22 H new ATOM 0 HA ALA A 807 -1.943 -1.266 -2.885 1.00 0.26 H new ATOM 0 HB1 ALA A 807 -0.574 -2.028 -0.989 1.00 0.31 H new ATOM 0 HB2 ALA A 807 0.289 -2.234 -2.532 1.00 0.31 H new ATOM 0 HB3 ALA A 807 0.708 -0.883 -1.452 1.00 0.31 H new ATOM 419 N PRO A 808 -2.700 -0.045 -0.734 1.00 0.25 N ATOM 420 CA PRO A 808 -3.337 0.837 0.233 1.00 0.24 C ATOM 421 C PRO A 808 -2.337 1.344 1.259 1.00 0.22 C ATOM 422 O PRO A 808 -1.603 0.560 1.864 1.00 0.24 O ATOM 423 CB PRO A 808 -4.402 -0.039 0.901 1.00 0.28 C ATOM 424 CG PRO A 808 -4.556 -1.234 0.029 1.00 0.57 C ATOM 425 CD PRO A 808 -3.255 -1.407 -0.698 1.00 0.32 C ATOM 0 HA PRO A 808 -3.759 1.725 -0.237 1.00 0.24 H new ATOM 0 HB2 PRO A 808 -4.096 -0.327 1.907 1.00 0.28 H new ATOM 0 HB3 PRO A 808 -5.345 0.498 0.997 1.00 0.28 H new ATOM 0 HG2 PRO A 808 -4.789 -2.119 0.622 1.00 0.57 H new ATOM 0 HG3 PRO A 808 -5.377 -1.097 -0.674 1.00 0.57 H new ATOM 0 HD2 PRO A 808 -2.592 -2.097 -0.176 1.00 0.32 H new ATOM 0 HD3 PRO A 808 -3.405 -1.806 -1.701 1.00 0.32 H new ATOM 433 N ALA A 809 -2.307 2.667 1.410 1.00 0.22 N ATOM 434 CA ALA A 809 -1.390 3.351 2.334 1.00 0.24 C ATOM 435 C ALA A 809 -1.264 2.672 3.709 1.00 0.24 C ATOM 436 O ALA A 809 -0.224 2.777 4.355 1.00 0.29 O ATOM 437 CB ALA A 809 -1.835 4.796 2.507 1.00 0.28 C ATOM 0 H ALA A 809 -2.918 3.301 0.895 1.00 0.22 H new ATOM 0 HA ALA A 809 -0.399 3.300 1.884 1.00 0.24 H new ATOM 0 HB1 ALA A 809 -1.157 5.306 3.192 1.00 0.28 H new ATOM 0 HB2 ALA A 809 -1.821 5.299 1.540 1.00 0.28 H new ATOM 0 HB3 ALA A 809 -2.846 4.819 2.913 1.00 0.28 H new ATOM 443 N GLU A 810 -2.318 1.980 4.143 1.00 0.23 N ATOM 444 CA GLU A 810 -2.331 1.305 5.446 1.00 0.25 C ATOM 445 C GLU A 810 -1.225 0.262 5.556 1.00 0.26 C ATOM 446 O GLU A 810 -0.711 -0.001 6.640 1.00 0.34 O ATOM 447 CB GLU A 810 -3.676 0.618 5.686 1.00 0.31 C ATOM 448 CG GLU A 810 -4.860 1.566 5.740 1.00 1.25 C ATOM 449 CD GLU A 810 -6.127 0.869 6.192 1.00 2.13 C ATOM 450 OE1 GLU A 810 -6.492 -0.164 5.591 1.00 2.86 O ATOM 451 OE2 GLU A 810 -6.779 1.364 7.132 1.00 2.64 O ATOM 0 H GLU A 810 -3.180 1.871 3.609 1.00 0.23 H new ATOM 0 HA GLU A 810 -2.165 2.075 6.199 1.00 0.25 H new ATOM 0 HB2 GLU A 810 -3.845 -0.111 4.894 1.00 0.31 H new ATOM 0 HB3 GLU A 810 -3.626 0.064 6.623 1.00 0.31 H new ATOM 0 HG2 GLU A 810 -4.636 2.387 6.421 1.00 1.25 H new ATOM 0 HG3 GLU A 810 -5.019 2.003 4.754 1.00 1.25 H new ATOM 458 N GLN A 811 -0.857 -0.316 4.424 1.00 0.30 N ATOM 459 CA GLN A 811 0.110 -1.394 4.403 1.00 0.39 C ATOM 460 C GLN A 811 1.511 -0.839 4.594 1.00 0.40 C ATOM 461 O GLN A 811 2.415 -1.533 5.068 1.00 0.54 O ATOM 462 CB GLN A 811 -0.008 -2.149 3.083 1.00 0.55 C ATOM 463 CG GLN A 811 1.131 -3.108 2.802 1.00 0.79 C ATOM 464 CD GLN A 811 0.998 -3.750 1.444 1.00 0.76 C ATOM 465 OE1 GLN A 811 0.453 -4.844 1.307 1.00 1.28 O ATOM 466 NE2 GLN A 811 1.450 -3.046 0.418 1.00 0.80 N ATOM 0 H GLN A 811 -1.217 -0.053 3.506 1.00 0.30 H new ATOM 0 HA GLN A 811 -0.090 -2.087 5.220 1.00 0.39 H new ATOM 0 HB2 GLN A 811 -0.944 -2.707 3.081 1.00 0.55 H new ATOM 0 HB3 GLN A 811 -0.066 -1.426 2.270 1.00 0.55 H new ATOM 0 HG2 GLN A 811 2.079 -2.574 2.861 1.00 0.79 H new ATOM 0 HG3 GLN A 811 1.153 -3.882 3.570 1.00 0.79 H new ATOM 0 HE21 GLN A 811 1.896 -2.142 0.576 1.00 0.80 H new ATOM 0 HE22 GLN A 811 1.352 -3.407 -0.531 1.00 0.80 H new ATOM 475 N PHE A 812 1.684 0.416 4.210 1.00 0.41 N ATOM 476 CA PHE A 812 2.943 1.115 4.392 1.00 0.45 C ATOM 477 C PHE A 812 3.209 1.422 5.867 1.00 0.50 C ATOM 478 O PHE A 812 3.170 2.575 6.297 1.00 0.50 O ATOM 479 CB PHE A 812 2.920 2.405 3.573 1.00 0.43 C ATOM 480 CG PHE A 812 2.886 2.170 2.086 1.00 0.41 C ATOM 481 CD1 PHE A 812 1.776 1.604 1.478 1.00 0.42 C ATOM 482 CD2 PHE A 812 3.969 2.515 1.298 1.00 0.53 C ATOM 483 CE1 PHE A 812 1.750 1.384 0.116 1.00 0.46 C ATOM 484 CE2 PHE A 812 3.950 2.298 -0.066 1.00 0.54 C ATOM 485 CZ PHE A 812 2.840 1.731 -0.658 1.00 0.46 C ATOM 0 H PHE A 812 0.957 0.976 3.765 1.00 0.41 H new ATOM 0 HA PHE A 812 3.752 0.472 4.046 1.00 0.45 H new ATOM 0 HB2 PHE A 812 2.048 2.993 3.860 1.00 0.43 H new ATOM 0 HB3 PHE A 812 3.800 2.999 3.819 1.00 0.43 H new ATOM 0 HD1 PHE A 812 0.920 1.332 2.078 1.00 0.42 H new ATOM 0 HD2 PHE A 812 4.841 2.960 1.755 1.00 0.53 H new ATOM 0 HE1 PHE A 812 0.879 0.941 -0.344 1.00 0.46 H new ATOM 0 HE2 PHE A 812 4.803 2.572 -0.669 1.00 0.54 H new ATOM 0 HZ PHE A 812 2.824 1.559 -1.724 1.00 0.46 H new ATOM 495 N ARG A 813 3.466 0.370 6.629 1.00 0.61 N ATOM 496 CA ARG A 813 3.837 0.488 8.033 1.00 0.70 C ATOM 497 C ARG A 813 5.242 1.063 8.151 1.00 0.61 C ATOM 498 O ARG A 813 5.512 1.900 9.014 1.00 1.07 O ATOM 499 CB ARG A 813 3.791 -0.889 8.705 1.00 0.98 C ATOM 500 CG ARG A 813 2.429 -1.570 8.643 1.00 1.09 C ATOM 501 CD ARG A 813 1.360 -0.757 9.357 1.00 1.43 C ATOM 502 NE ARG A 813 0.054 -1.420 9.330 1.00 2.25 N ATOM 503 CZ ARG A 813 -1.074 -0.860 9.771 1.00 3.06 C ATOM 504 NH1 ARG A 813 -1.052 0.359 10.293 1.00 3.30 N ATOM 505 NH2 ARG A 813 -2.222 -1.520 9.711 1.00 4.06 N ATOM 0 H ARG A 813 3.423 -0.592 6.292 1.00 0.61 H new ATOM 0 HA ARG A 813 3.131 1.154 8.529 1.00 0.70 H new ATOM 0 HB2 ARG A 813 4.530 -1.536 8.232 1.00 0.98 H new ATOM 0 HB3 ARG A 813 4.083 -0.781 9.749 1.00 0.98 H new ATOM 0 HG2 ARG A 813 2.141 -1.714 7.602 1.00 1.09 H new ATOM 0 HG3 ARG A 813 2.496 -2.560 9.095 1.00 1.09 H new ATOM 0 HD2 ARG A 813 1.661 -0.592 10.392 1.00 1.43 H new ATOM 0 HD3 ARG A 813 1.278 0.224 8.889 1.00 1.43 H new ATOM 0 HE ARG A 813 0.004 -2.366 8.952 1.00 2.25 H new ATOM 0 HH11 ARG A 813 -0.172 0.870 10.358 1.00 3.30 H new ATOM 0 HH12 ARG A 813 -1.915 0.785 10.630 1.00 3.30 H new ATOM 0 HH21 ARG A 813 -2.248 -2.464 9.325 1.00 4.06 H new ATOM 0 HH22 ARG A 813 -3.079 -1.084 10.051 1.00 4.06 H new ATOM 519 N GLY A 814 6.131 0.618 7.273 1.00 1.42 N ATOM 520 CA GLY A 814 7.468 1.173 7.223 1.00 1.49 C ATOM 521 C GLY A 814 7.510 2.445 6.405 1.00 1.28 C ATOM 522 O GLY A 814 8.189 2.503 5.378 1.00 2.06 O ATOM 0 H GLY A 814 5.949 -0.120 6.593 1.00 1.42 H new ATOM 0 HA2 GLY A 814 7.816 1.379 8.235 1.00 1.49 H new ATOM 0 HA3 GLY A 814 8.151 0.440 6.794 1.00 1.49 H new ATOM 526 N SER A 815 6.768 3.456 6.868 1.00 0.54 N ATOM 527 CA SER A 815 6.646 4.737 6.175 1.00 0.73 C ATOM 528 C SER A 815 5.827 4.593 4.887 1.00 0.74 C ATOM 529 O SER A 815 5.898 3.576 4.189 1.00 1.58 O ATOM 530 CB SER A 815 8.030 5.327 5.873 1.00 1.16 C ATOM 531 OG SER A 815 8.807 5.450 7.057 1.00 1.93 O ATOM 0 H SER A 815 6.235 3.406 7.736 1.00 0.54 H new ATOM 0 HA SER A 815 6.117 5.424 6.835 1.00 0.73 H new ATOM 0 HB2 SER A 815 8.551 4.691 5.158 1.00 1.16 H new ATOM 0 HB3 SER A 815 7.917 6.305 5.406 1.00 1.16 H new ATOM 0 HG SER A 815 9.684 5.827 6.835 1.00 1.93 H new ATOM 537 N LYS A 816 5.039 5.624 4.585 1.00 0.63 N ATOM 538 CA LYS A 816 4.187 5.639 3.396 1.00 0.54 C ATOM 539 C LYS A 816 5.035 5.886 2.150 1.00 0.54 C ATOM 540 O LYS A 816 4.801 6.835 1.398 1.00 0.77 O ATOM 541 CB LYS A 816 3.120 6.737 3.518 1.00 0.68 C ATOM 542 CG LYS A 816 2.284 6.659 4.786 1.00 0.87 C ATOM 543 CD LYS A 816 1.483 5.372 4.853 1.00 1.16 C ATOM 544 CE LYS A 816 0.659 5.291 6.128 1.00 1.24 C ATOM 545 NZ LYS A 816 -0.382 6.353 6.190 1.00 1.66 N ATOM 0 H LYS A 816 4.973 6.468 5.154 1.00 0.63 H new ATOM 0 HA LYS A 816 3.692 4.671 3.311 1.00 0.54 H new ATOM 0 HB2 LYS A 816 3.610 7.710 3.479 1.00 0.68 H new ATOM 0 HB3 LYS A 816 2.456 6.680 2.655 1.00 0.68 H new ATOM 0 HG2 LYS A 816 2.936 6.727 5.657 1.00 0.87 H new ATOM 0 HG3 LYS A 816 1.606 7.512 4.828 1.00 0.87 H new ATOM 0 HD2 LYS A 816 0.823 5.308 3.988 1.00 1.16 H new ATOM 0 HD3 LYS A 816 2.159 4.519 4.801 1.00 1.16 H new ATOM 0 HE2 LYS A 816 0.182 4.313 6.190 1.00 1.24 H new ATOM 0 HE3 LYS A 816 1.318 5.379 6.992 1.00 1.24 H new ATOM 0 HZ1 LYS A 816 -1.036 6.153 6.974 1.00 1.66 H new ATOM 0 HZ2 LYS A 816 0.072 7.276 6.345 1.00 1.66 H new ATOM 0 HZ3 LYS A 816 -0.911 6.374 5.295 1.00 1.66 H new ATOM 559 N ARG A 817 6.027 5.032 1.952 1.00 0.44 N ATOM 560 CA ARG A 817 6.999 5.169 0.879 1.00 0.44 C ATOM 561 C ARG A 817 7.379 3.797 0.340 1.00 0.33 C ATOM 562 O ARG A 817 7.697 3.662 -0.840 1.00 0.34 O ATOM 563 CB ARG A 817 8.265 5.875 1.383 1.00 0.52 C ATOM 564 CG ARG A 817 8.030 7.316 1.808 1.00 0.74 C ATOM 565 CD ARG A 817 9.333 8.053 2.078 1.00 1.10 C ATOM 566 NE ARG A 817 10.108 7.453 3.166 1.00 1.63 N ATOM 567 CZ ARG A 817 10.354 8.064 4.326 1.00 2.30 C ATOM 568 NH1 ARG A 817 9.790 9.235 4.595 1.00 2.59 N ATOM 569 NH2 ARG A 817 11.145 7.495 5.226 1.00 3.20 N ATOM 0 H ARG A 817 6.182 4.213 2.540 1.00 0.44 H new ATOM 0 HA ARG A 817 6.547 5.765 0.086 1.00 0.44 H new ATOM 0 HB2 ARG A 817 8.670 5.317 2.227 1.00 0.52 H new ATOM 0 HB3 ARG A 817 9.019 5.855 0.597 1.00 0.52 H new ATOM 0 HG2 ARG A 817 7.474 7.837 1.029 1.00 0.74 H new ATOM 0 HG3 ARG A 817 7.412 7.332 2.706 1.00 0.74 H new ATOM 0 HD2 ARG A 817 9.936 8.061 1.170 1.00 1.10 H new ATOM 0 HD3 ARG A 817 9.114 9.092 2.324 1.00 1.10 H new ATOM 0 HE ARG A 817 10.481 6.514 3.029 1.00 1.63 H new ATOM 0 HH11 ARG A 817 9.167 9.669 3.914 1.00 2.59 H new ATOM 0 HH12 ARG A 817 9.979 9.700 5.483 1.00 2.59 H new ATOM 0 HH21 ARG A 817 11.568 6.587 5.032 1.00 3.20 H new ATOM 0 HH22 ARG A 817 11.331 7.965 6.112 1.00 3.20 H new ATOM 583 N PHE A 818 7.335 2.770 1.190 1.00 0.28 N ATOM 584 CA PHE A 818 7.683 1.422 0.755 1.00 0.27 C ATOM 585 C PHE A 818 6.703 0.405 1.326 1.00 0.33 C ATOM 586 O PHE A 818 6.635 0.204 2.538 1.00 0.52 O ATOM 587 CB PHE A 818 9.099 1.064 1.201 1.00 0.25 C ATOM 588 CG PHE A 818 10.134 2.075 0.794 1.00 0.24 C ATOM 589 CD1 PHE A 818 10.594 2.124 -0.513 1.00 0.26 C ATOM 590 CD2 PHE A 818 10.657 2.967 1.719 1.00 0.36 C ATOM 591 CE1 PHE A 818 11.555 3.041 -0.890 1.00 0.32 C ATOM 592 CE2 PHE A 818 11.620 3.885 1.347 1.00 0.44 C ATOM 593 CZ PHE A 818 12.025 3.964 0.039 1.00 0.40 C ATOM 0 H PHE A 818 7.065 2.846 2.171 1.00 0.28 H new ATOM 0 HA PHE A 818 7.632 1.397 -0.334 1.00 0.27 H new ATOM 0 HB2 PHE A 818 9.113 0.959 2.286 1.00 0.25 H new ATOM 0 HB3 PHE A 818 9.368 0.094 0.783 1.00 0.25 H new ATOM 0 HD1 PHE A 818 10.196 1.437 -1.245 1.00 0.26 H new ATOM 0 HD2 PHE A 818 10.308 2.943 2.741 1.00 0.36 H new ATOM 0 HE1 PHE A 818 11.939 3.042 -1.899 1.00 0.32 H new ATOM 0 HE2 PHE A 818 12.054 4.541 2.087 1.00 0.44 H new ATOM 0 HZ PHE A 818 12.708 4.742 -0.269 1.00 0.40 H new ATOM 603 N CYS A 819 5.916 -0.193 0.441 1.00 0.27 N ATOM 604 CA CYS A 819 4.940 -1.204 0.806 1.00 0.31 C ATOM 605 C CYS A 819 5.497 -2.329 1.679 1.00 0.50 C ATOM 606 O CYS A 819 6.289 -3.127 1.202 1.00 1.36 O ATOM 607 CB CYS A 819 4.391 -1.808 -0.490 1.00 0.45 C ATOM 608 SG CYS A 819 5.630 -2.096 -1.780 1.00 0.47 S ATOM 0 H CYS A 819 5.940 0.014 -0.558 1.00 0.27 H new ATOM 0 HA CYS A 819 4.172 -0.712 1.403 1.00 0.31 H new ATOM 0 HB2 CYS A 819 3.905 -2.755 -0.255 1.00 0.45 H new ATOM 0 HB3 CYS A 819 3.622 -1.145 -0.886 1.00 0.45 H new ATOM 0 HG CYS A 819 6.668 -1.344 -1.560 1.00 0.47 H new ATOM 613 N SER A 820 5.128 -2.342 2.960 1.00 0.53 N ATOM 614 CA SER A 820 5.207 -3.525 3.834 1.00 0.40 C ATOM 615 C SER A 820 6.577 -3.594 4.523 1.00 0.43 C ATOM 616 O SER A 820 7.306 -2.598 4.564 1.00 0.53 O ATOM 617 CB SER A 820 4.872 -4.838 3.090 1.00 0.61 C ATOM 618 OG SER A 820 5.959 -5.313 2.308 1.00 1.18 O ATOM 0 H SER A 820 4.758 -1.518 3.433 1.00 0.53 H new ATOM 0 HA SER A 820 4.443 -3.413 4.603 1.00 0.40 H new ATOM 0 HB2 SER A 820 4.590 -5.601 3.815 1.00 0.61 H new ATOM 0 HB3 SER A 820 4.008 -4.676 2.445 1.00 0.61 H new ATOM 0 HG SER A 820 6.454 -4.552 1.939 1.00 1.18 H new ATOM 624 N MET A 821 6.952 -4.763 5.025 1.00 0.44 N ATOM 625 CA MET A 821 8.230 -4.920 5.710 1.00 0.45 C ATOM 626 C MET A 821 9.347 -5.202 4.714 1.00 0.37 C ATOM 627 O MET A 821 10.350 -4.491 4.676 1.00 0.33 O ATOM 628 CB MET A 821 8.150 -6.058 6.727 1.00 0.61 C ATOM 629 CG MET A 821 7.334 -5.729 7.972 1.00 0.98 C ATOM 630 SD MET A 821 8.198 -4.643 9.136 1.00 1.57 S ATOM 631 CE MET A 821 7.953 -3.017 8.419 1.00 2.10 C ATOM 0 H MET A 821 6.392 -5.614 4.972 1.00 0.44 H new ATOM 0 HA MET A 821 8.451 -3.988 6.230 1.00 0.45 H new ATOM 0 HB2 MET A 821 7.716 -6.933 6.243 1.00 0.61 H new ATOM 0 HB3 MET A 821 9.161 -6.330 7.031 1.00 0.61 H new ATOM 0 HG2 MET A 821 6.400 -5.255 7.670 1.00 0.98 H new ATOM 0 HG3 MET A 821 7.071 -6.657 8.480 1.00 0.98 H new ATOM 0 HE1 MET A 821 7.669 -2.313 9.201 1.00 2.10 H new ATOM 0 HE2 MET A 821 8.878 -2.683 7.950 1.00 2.10 H new ATOM 0 HE3 MET A 821 7.163 -3.065 7.670 1.00 2.10 H new ATOM 641 N THR A 822 9.141 -6.238 3.907 1.00 0.41 N ATOM 642 CA THR A 822 10.076 -6.634 2.854 1.00 0.41 C ATOM 643 C THR A 822 10.577 -5.446 2.026 1.00 0.35 C ATOM 644 O THR A 822 11.779 -5.300 1.820 1.00 0.37 O ATOM 645 CB THR A 822 9.407 -7.670 1.921 1.00 0.53 C ATOM 646 OG1 THR A 822 9.126 -8.871 2.651 1.00 0.73 O ATOM 647 CG2 THR A 822 10.292 -7.996 0.731 1.00 0.77 C ATOM 0 H THR A 822 8.314 -6.833 3.964 1.00 0.41 H new ATOM 0 HA THR A 822 10.943 -7.072 3.348 1.00 0.41 H new ATOM 0 HB THR A 822 8.479 -7.237 1.548 1.00 0.53 H new ATOM 0 HG1 THR A 822 8.701 -9.523 2.056 1.00 0.73 H new ATOM 0 HG21 THR A 822 9.792 -8.727 0.095 1.00 0.77 H new ATOM 0 HG22 THR A 822 10.482 -7.088 0.159 1.00 0.77 H new ATOM 0 HG23 THR A 822 11.238 -8.408 1.083 1.00 0.77 H new ATOM 655 N CYS A 823 9.679 -4.604 1.559 1.00 0.33 N ATOM 656 CA CYS A 823 10.077 -3.492 0.710 1.00 0.30 C ATOM 657 C CYS A 823 10.781 -2.394 1.492 1.00 0.25 C ATOM 658 O CYS A 823 11.785 -1.849 1.027 1.00 0.30 O ATOM 659 CB CYS A 823 8.879 -2.954 -0.036 1.00 0.31 C ATOM 660 SG CYS A 823 8.229 -4.149 -1.224 1.00 0.62 S ATOM 0 H CYS A 823 8.678 -4.663 1.748 1.00 0.33 H new ATOM 0 HA CYS A 823 10.800 -3.868 -0.014 1.00 0.30 H new ATOM 0 HB2 CYS A 823 8.098 -2.689 0.676 1.00 0.31 H new ATOM 0 HB3 CYS A 823 9.158 -2.039 -0.558 1.00 0.31 H new ATOM 0 HG CYS A 823 7.116 -3.702 -1.724 1.00 0.62 H new ATOM 665 N ALA A 824 10.265 -2.059 2.670 1.00 0.21 N ATOM 666 CA ALA A 824 10.882 -1.024 3.482 1.00 0.23 C ATOM 667 C ALA A 824 12.300 -1.418 3.877 1.00 0.26 C ATOM 668 O ALA A 824 13.214 -0.595 3.831 1.00 0.32 O ATOM 669 CB ALA A 824 10.042 -0.725 4.708 1.00 0.26 C ATOM 0 H ALA A 824 9.432 -2.484 3.077 1.00 0.21 H new ATOM 0 HA ALA A 824 10.939 -0.115 2.884 1.00 0.23 H new ATOM 0 HB1 ALA A 824 10.525 0.053 5.299 1.00 0.26 H new ATOM 0 HB2 ALA A 824 9.054 -0.384 4.398 1.00 0.26 H new ATOM 0 HB3 ALA A 824 9.942 -1.628 5.310 1.00 0.26 H new ATOM 675 N LYS A 825 12.491 -2.679 4.265 1.00 0.26 N ATOM 676 CA LYS A 825 13.819 -3.160 4.625 1.00 0.38 C ATOM 677 C LYS A 825 14.713 -3.240 3.387 1.00 0.41 C ATOM 678 O LYS A 825 15.932 -3.089 3.464 1.00 0.49 O ATOM 679 CB LYS A 825 13.725 -4.530 5.310 1.00 0.49 C ATOM 680 CG LYS A 825 13.299 -5.672 4.403 1.00 1.13 C ATOM 681 CD LYS A 825 13.228 -6.985 5.169 1.00 1.92 C ATOM 682 CE LYS A 825 14.599 -7.413 5.665 1.00 2.14 C ATOM 683 NZ LYS A 825 14.519 -8.584 6.575 1.00 2.60 N ATOM 0 H LYS A 825 11.750 -3.377 4.337 1.00 0.26 H new ATOM 0 HA LYS A 825 14.264 -2.454 5.326 1.00 0.38 H new ATOM 0 HB2 LYS A 825 14.696 -4.771 5.742 1.00 0.49 H new ATOM 0 HB3 LYS A 825 13.018 -4.459 6.136 1.00 0.49 H new ATOM 0 HG2 LYS A 825 12.325 -5.449 3.966 1.00 1.13 H new ATOM 0 HG3 LYS A 825 14.004 -5.767 3.578 1.00 1.13 H new ATOM 0 HD2 LYS A 825 12.550 -6.878 6.016 1.00 1.92 H new ATOM 0 HD3 LYS A 825 12.814 -7.761 4.526 1.00 1.92 H new ATOM 0 HE2 LYS A 825 15.233 -7.658 4.813 1.00 2.14 H new ATOM 0 HE3 LYS A 825 15.073 -6.581 6.185 1.00 2.14 H new ATOM 0 HZ1 LYS A 825 15.475 -8.844 6.891 1.00 2.60 H new ATOM 0 HZ2 LYS A 825 13.935 -8.342 7.401 1.00 2.60 H new ATOM 0 HZ3 LYS A 825 14.091 -9.387 6.071 1.00 2.60 H new ATOM 697 N ARG A 826 14.063 -3.467 2.242 1.00 0.39 N ATOM 698 CA ARG A 826 14.743 -3.664 0.966 1.00 0.51 C ATOM 699 C ARG A 826 15.416 -2.386 0.493 1.00 0.52 C ATOM 700 O ARG A 826 16.364 -2.431 -0.294 1.00 0.65 O ATOM 701 CB ARG A 826 13.734 -4.112 -0.095 1.00 0.61 C ATOM 702 CG ARG A 826 14.362 -4.471 -1.433 1.00 0.77 C ATOM 703 CD ARG A 826 15.226 -5.719 -1.335 1.00 1.19 C ATOM 704 NE ARG A 826 15.943 -5.991 -2.579 1.00 1.87 N ATOM 705 CZ ARG A 826 15.925 -7.160 -3.221 1.00 2.68 C ATOM 706 NH1 ARG A 826 15.175 -8.162 -2.774 1.00 3.04 N ATOM 707 NH2 ARG A 826 16.646 -7.313 -4.324 1.00 3.53 N ATOM 0 H ARG A 826 13.046 -3.519 2.178 1.00 0.39 H new ATOM 0 HA ARG A 826 15.506 -4.429 1.111 1.00 0.51 H new ATOM 0 HB2 ARG A 826 13.186 -4.976 0.281 1.00 0.61 H new ATOM 0 HB3 ARG A 826 13.006 -3.315 -0.249 1.00 0.61 H new ATOM 0 HG2 ARG A 826 13.577 -4.630 -2.172 1.00 0.77 H new ATOM 0 HG3 ARG A 826 14.968 -3.636 -1.786 1.00 0.77 H new ATOM 0 HD2 ARG A 826 15.943 -5.600 -0.523 1.00 1.19 H new ATOM 0 HD3 ARG A 826 14.599 -6.575 -1.084 1.00 1.19 H new ATOM 0 HE ARG A 826 16.495 -5.235 -2.984 1.00 1.87 H new ATOM 0 HH11 ARG A 826 14.608 -8.040 -1.935 1.00 3.04 H new ATOM 0 HH12 ARG A 826 15.166 -9.053 -3.270 1.00 3.04 H new ATOM 0 HH21 ARG A 826 17.210 -6.539 -4.676 1.00 3.53 H new ATOM 0 HH22 ARG A 826 16.637 -8.204 -4.820 1.00 3.53 H new ATOM 721 N TYR A 827 14.908 -1.247 0.963 1.00 0.40 N ATOM 722 CA TYR A 827 15.453 0.050 0.584 1.00 0.45 C ATOM 723 C TYR A 827 16.942 0.127 0.898 1.00 0.77 C ATOM 724 O TYR A 827 17.705 0.819 0.226 1.00 1.15 O ATOM 725 CB TYR A 827 14.708 1.157 1.331 1.00 0.43 C ATOM 726 CG TYR A 827 15.199 2.547 0.998 1.00 0.66 C ATOM 727 CD1 TYR A 827 15.215 3.000 -0.315 1.00 0.86 C ATOM 728 CD2 TYR A 827 15.643 3.406 1.995 1.00 0.87 C ATOM 729 CE1 TYR A 827 15.662 4.268 -0.626 1.00 1.12 C ATOM 730 CE2 TYR A 827 16.091 4.677 1.691 1.00 1.13 C ATOM 731 CZ TYR A 827 16.099 5.103 0.381 1.00 1.21 C ATOM 732 OH TYR A 827 16.548 6.367 0.074 1.00 1.49 O ATOM 0 H TYR A 827 14.119 -1.200 1.608 1.00 0.40 H new ATOM 0 HA TYR A 827 15.322 0.180 -0.490 1.00 0.45 H new ATOM 0 HB2 TYR A 827 13.645 1.090 1.097 1.00 0.43 H new ATOM 0 HB3 TYR A 827 14.809 0.992 2.404 1.00 0.43 H new ATOM 0 HD1 TYR A 827 14.872 2.349 -1.106 1.00 0.86 H new ATOM 0 HD2 TYR A 827 15.638 3.075 3.023 1.00 0.87 H new ATOM 0 HE1 TYR A 827 15.670 4.605 -1.652 1.00 1.12 H new ATOM 0 HE2 TYR A 827 16.433 5.334 2.477 1.00 1.13 H new ATOM 0 HH TYR A 827 16.818 6.827 0.896 1.00 1.49 H new